3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

C22H22BrClN4O2S — CID 3646907

About 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide

3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 3646907) has the molecular formula C22H22BrClN4O2S and a molecular weight of 521.87 g/mol. Its IUPAC name is 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• PubChem CID: 3646907
• Molecular Formula: C22H22BrClN4O2S
• Molecular Weight: 521.87 g/mol
• Exact Mass: 520.03
• IUPAC Name: 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
• SMILES: CCC(C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C22H22BrClN4O2S/c1-3-14(2)28(21(30)16-5-4-6-17(23)13-16)12-11-19(29)25-22-27-26-20(31-22)15-7-9-18(24)10-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,27,29)
• InChIKey: JWKYEIUSPZZVDO-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.87
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The IUPAC name of 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 3646907) is 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

What is the SMILES notation for 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The canonical SMILES for 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is CCC(C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

The InChIKey is JWKYEIUSPZZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2S/c1-3-14(2)28(21(30)16-5-4-6-17(23)13-16)12-11-19(29)25-22-27-26-20(31-22)15-7-9-18(24)10-8-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,27,29).

What are the key properties of 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?

3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 521.87 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 3646907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).